diphenylboranyl (2R)-2-amino-4-methylpentanoate

• ChemBase ID: 299047
• Molecular Formular: C18H22BNO2
• Molecular Mass: 295.18378
• Monoisotopic Mass: 295.17435935
• SMILES: c1(ccccc1)B(OC(=O)[C@H](N)CC(C)C)c1ccccc1
• Canonical SMILES: N[C@@H](C(=O)OB(c1ccccc1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C18H22BNO2/c1-14(2)13-17(20)18(21)22-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13,20H2,1-2H3/t17-/m1/s1
• InChIKey: HEFYWEFHUCZFOZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2R)-2-amino-4-methylpentanoate
• IUPAC Traditional name: diphenylboranyl (2R)-2-amino-4-methylpentanoate
• Synonyms: Diphenylborinic acid D-leucyl ester; D-Leucyl diphenylborinate

Database IDs

• MDL Number: MFCD22380720
• PubChem SID: 180684578
• PubChem CID: 73996094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1540902
• LogD (pH = 7.4): 4.760624
• Log P: 5.0775
• Molar Refractivity: 84.1919 cm^3
• Polarizability: 35.275913 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%